(2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide

C31H32ClF3N4O3S — CID 87964603

IUPAC(2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
SMILESC[C@](Cc1c[nH]c2ccccc12)(C(=O)NCC1(c2ccccn2)CCCCC1)N(Cl)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C31H32ClF3N4O3S/c1-29(19-22-20-37-25-13-5-3-11-23(22)25,39(32)43(41,42)26-14-6-4-12-24(26)31(33,34)35)28(40)38-21-30(16-8-2-9-17-30)27-15-7-10-18-36-27/h3-7,10-15,18,20,37H,2,8-9,16-17,19,21H2,1H3,(H,38,40)/t29-/m0/s1
InChIKeyJDEZBYVTCBFOCT-LJAQVGFWSA-N
MW633.14 g/mol
LogP6.75
Rot. Bonds9

About (2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide

(2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide (PubChem CID 87964603) has the molecular formula C31H32ClF3N4O3S and a molecular weight of 633.14 g/mol. Its IUPAC name is (2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
PubChem CID87964603
Molecular FormulaC31H32ClF3N4O3S
Molecular Weight633.14 g/mol
Exact Mass632.18
IUPAC Name(2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
SMILESC[C@](Cc1c[nH]c2ccccc12)(C(=O)NCC1(c2ccccn2)CCCCC1)N(Cl)S(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C31H32ClF3N4O3S/c1-29(19-22-20-37-25-13-5-3-11-23(22)25,39(32)43(41,42)26-14-6-4-12-24(26)31(33,34)35)28(40)38-21-30(16-8-2-9-17-30)27-15-7-10-18-36-27/h3-7,10-15,18,20,37H,2,8-9,16-17,19,21H2,1H3,(H,38,40)/t29-/m0/s1
InChIKeyJDEZBYVTCBFOCT-LJAQVGFWSA-N
XLogP6.75
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.14
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]benzamide
CID 10208631
2-[[2-(4-hydroxyphenyl)acetyl]amino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
CID 10208422
N-[(2S)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-3-methylthiophene-2-carboxamide
CID 10118576
(2S)-3-(1H-indol-3-yl)-2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide
CID 10279737
N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-pyridin-2-ylcyclohexyl)methylamino]propan-2-yl]-4-nitrobenzamide
CID 10143582
N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]isoquinoline-3-carboxamide
CID 10230755
2-oxo-N-[(1-pyridin-2-ylcyclobutyl)methyl]-5-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 166250068
N-[(2S)-2-(1H-indol-2-yl)-2-methyl-3-oxo-3-[(1-pyridin-2-ylcyclohexyl)methylamino]propyl]-1H-indole-2-carboxamide
CID 10230338
3-oxo-N-[(1-pyridin-2-ylcyclopentyl)methyl]butanamide
CID 110477352
2-(1H-indol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 20969118
benzene;2-(dimethylamino)-3-(1H-indol-3-yl)-2-methylpropanoic acid
CID 174391418
(4-nitrophenyl)methyl N-[3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[(1-phenylcyclohexyl)methylamino]propan-2-yl]carbamate
CID 10281412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide?
The IUPAC name of (2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide (CID 87964603) is (2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide?
The canonical SMILES for (2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide is C[C@](Cc1c[nH]c2ccccc12)(C(=O)NCC1(c2ccccn2)CCCCC1)N(Cl)S(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide?
The InChIKey is JDEZBYVTCBFOCT-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32ClF3N4O3S/c1-29(19-22-20-37-25-13-5-3-11-23(22)25,39(32)43(41,42)26-14-6-4-12-24(26)31(33,34)35)28(40)38-21-30(16-8-2-9-17-30)27-15-7-10-18-36-27/h3-7,10-15,18,20,37H,2,8-9,16-17,19,21H2,1H3,(H,38,40)/t29-/m0/s1.
What are the key properties of (2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide?
(2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide has a molecular weight of 633.14 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[chloro-[2-(trifluoromethyl)phenyl]sulfonylamino]-3-(1H-indol-3-yl)-2-methyl-N-[(1-pyridin-2-ylcyclohexyl)methyl]propanamide is sourced from PubChem (CID 87964603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).